1-[3-(dimethylamino)phenyl]-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

• ChemBase编号: 546267
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(N(C)C)ccc1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C17H25N5O/c1-5-7-15(16-18-10-11-22(16)4)20-17(23)19-13-8-6-9-14(12-13)21(2)3/h6,8-12,15H,5,7H2,1-4H3,(H2,19,20,23)
• InChIKey: LRXQMISAHZSHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)phenyl]-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea
• IUPAC传统名: 1-[3-(dimethylamino)phenyl]-3-[1-(1-methylimidazol-2-yl)butyl]urea
• 别名: N-[3-(dimethylamino)phenyl]-N'-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.394232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1168926
• LogD (pH = 7.4): 2.6325102
• Log P: 2.6478314
• 摩尔折射率: 94.333 cm^3
• 极化性: 34.856525 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.86
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6